CPPE: An Open-Source C++ and Python Library for Polarizable Embedding

30 July 2019, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

We present a modular open-source library for polarizable embedding (PE) named CPPE. The library is implemented in C++, and it additionally provides a Python interface for rapid prototyping and experimentation in a high-level scripting language. Our library integrates seamlessly with existing quantum chemical program packages through an intuitive and minimal interface. Until now, CPPE has been interfaced to three packages, Q-Chem, Psi4, and PySCF. Furthermore, we show CPPE in action using all three program packages for a computational spectroscopy application. With CPPE, host program interfaces only require minor programming effort, paving the way for new combined methodologies and broader availability of the PE model.

Keywords

polarizable embedding
multiscale modeling
QM/MM
computational spectroscopy

Supplementary materials

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CPPE si
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Supplementary weblinks

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